2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 641415
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-18-20-7-8-21(18)14-19(24)23-12-15-3-4-17(23)13-22(11-15)16-5-9-25-10-6-16/h7-8,15-17H,2-6,9-14H2,1H3/t15-,17+/m0/s1
• InChIKey: KODFRFBRVKFRGY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9498966
• LogD (pH = 7.4): -1.8046635
• Log P: 0.3988371
• 摩尔折射率: 97.0243 cm^3
• 极化性: 37.77622 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4